ametoctradin_CONF1099_gas

Title:	ametoctradin_CONF1099_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/244240
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H25N5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
ametoctradin_CONF1099_gas
N	-0.645850	-2.348923	0.444670
N	1.607815	-3.019080	0.397197
N	-1.536995	-0.495184	-0.545237
N	-1.823993	-2.755062	0.942912
N	-0.176964	-4.207325	1.490407
C	0.824487	2.017964	0.252013
C	1.774752	1.389661	-0.763175
C	-0.277634	2.865854	-0.375715
C	1.176316	0.215068	-1.547514
C	-1.344404	3.294875	0.624996
C	0.861093	-0.995041	-0.707146
C	-2.491946	4.098122	0.020401
C	1.847153	-1.937818	-0.317796
C	-2.086180	5.457594	-0.537195
C	-0.441089	-1.231835	-0.287114
C	3.298246	-1.762048	-0.682177
C	0.356253	-3.227876	0.778532
C	-3.274645	6.256987	-1.051725
C	4.152074	-1.457837	0.546895
C	-1.468840	-3.869125	1.553899
H	1.397359	2.650930	0.934870
H	0.389300	1.234317	0.881197
H	2.108603	2.154372	-1.471441
H	2.673847	1.043390	-0.248151
H	0.178770	3.741467	-0.845730
H	-0.761305	2.329887	-1.203828
H	1.868104	-0.066953	-2.342830
H	0.282208	0.542689	-2.085812
H	-1.751477	2.401012	1.109724
H	-0.875560	3.875801	1.425994
H	-3.259146	4.246719	0.786464
H	-2.972610	3.511595	-0.771243
H	-1.361391	5.331727	-1.345870
H	-1.571665	6.026694	0.243286
H	3.439548	-0.984288	-1.431534
H	3.640368	-2.696838	-1.130222
H	-4.004228	6.436160	-0.260371
H	-2.966700	7.227603	-1.440386
H	-3.788982	5.729232	-1.856490
H	3.847828	-0.525570	1.024635
H	5.202256	-1.363467	0.270988
H	4.061507	-2.255743	1.281529
H	-2.393114	-0.756580	-0.084611
H	-1.446729	0.447536	-0.872606
H	-2.202017	-4.467131	2.073799

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C17	1.374130
N1	C15	1.351044
N1	N4	1.342093
N2	C17	1.324922
N2	C13	1.318190
N3	C15	1.345471
N3	H43	1.006700
N3	H44	1.002018
N4	C20	1.319309
N5	C20	1.336920
N5	C17	1.323029
C6	C7	1.525901
C6	C8	1.525657
C6	H22	1.095154
C6	H21	1.093216
C7	C9	1.533943
C7	H23	1.094477
C7	H24	1.092486
C8	C10	1.524296
C8	H26	1.098622
C8	H25	1.093580
C9	C11	1.506635
C9	H28	1.093860
C9	H27	1.091162
C10	C12	1.525645
C10	H29	1.095290
C10	H30	1.094937
C11	C13	1.418709
C11	C15	1.388588
C12	C14	1.524376
C12	H32	1.096245
C12	H31	1.094317
C13	C16	1.506433
C14	C18	1.521913
C14	H34	1.094418
C14	H33	1.093214
C16	C19	1.527149
C16	H36	1.091615
C16	H35	1.089226
C18	H39	1.091199
C18	H37	1.091162
C18	H38	1.089946
C19	H40	1.090836
C19	H41	1.089914
C19	H42	1.088367
C20	H45	1.079563

Total SCF energy

	Value	Units
Total Energy	-860.51045694	Eh
Nuclear Repulsion	1584.54255981	Eh
Electronic Energy	-2445.05301676	Eh
One Electron Energy	-4310.42161664	Eh
Two Electron Energy	1865.36859988	Eh
Potential Energy	-1717.10343976	Eh
Kinetic Energy	856.59298281	Eh
Virial Ratio	2.00457332
Dispersion correction	-0.020497188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13941	-0.15701	-0.29642
y	42.90895	-40.56510	2.34385
z	-6.96367	6.06111	-0.90256
μ [Debye]			6.42835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-860.51045694	Eh
Nuclear Repulsion	1584.54255981	Eh
Dispersion correction	-0.020497188	Eh

Report data

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